CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13279_p0 (11013)

Formula C₂₀H₂₇NO₅

MW 361.44

InChIKey KLOIYEQEVSIOOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 2.9276

PSA 68.98

MR 101.545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.72816

PM7_Total_Energy_ev -4483.36618

PM7_Electronic_Energy_ev -34236.01295

PM7_Dipole_Debye 3.10945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 406.99

PM7_COSMO_Volue_cubic_ang 448.52

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.911411923770281

OPENEYE_Name ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-chromen-7-yl]oxyacetate

SMILES c1cc(cc2c1c(c(c(=O)o2)CCN(CC)CC)C)OCC(=O)OCC

Canonical_SMILES CCOC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CCN(CC)CC

InChI 1/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3

InChI_3D 1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3

AuxInfo 1/0/N:12,13,14,11,17,18,20,2,1,15,19,3,16,7,6,4,8,5,10,9,21,23,22,26,25,24/E:(1,2)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;s7;;;;s8;s10;s12;s13;s15;s14;s17s18s19;d9;d10;s5s9;s6s16;s10s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5966,.4979,0;2.5999,-1.5032,0;7.8049,-.5152,0;6.0648,-3.5105,0;-5.1931,-.0099,0;4.3408,-.5059,0;-1.732,1.0005,0;6.9375,-1.0129,0;6.0675,-2.5105,0;5.2055,-1.0082,0;-4.3286,.4927,0;6.0702,-1.5105,0;4.3446,1.5014,0;-2.5936,-.5021,0;2.6052,1.5109,0;-.8675,1.5031,0;-3.4641,.9953,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;7.556,-.0815,0;8.0537,-.9489,0;8.2386,-.2663,0;6.5648,-3.5119,0;5.5648,-3.5092,0;6.0635,-4.0105,0;-5.4444,.4224,0;-4.9418,-.4421,0;-5.6254,-.2612,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.1864,-1.4465,0;6.6887,-.5792,0;5.5675,-2.5092,0;6.5675,-2.5119,0;5.4566,-.5759,0;4.9543,-1.4406,0;-4.0773,.0605,0;-4.5799,.925,0;

Duplicates DB13279_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p0.sdf

Formula	C₂₀H₂₇NO₅
MW	361.44
InChIKey	KLOIYEQEVSIOOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	2.9276
PSA	68.98
MR	101.545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.72816
PM7_Total_Energy_ev	-4483.36618
PM7_Electronic_Energy_ev	-34236.01295
PM7_Dipole_Debye	3.10945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	406.99
PM7_COSMO_Volue_cubic_ang	448.52
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.911411923770281
OPENEYE_Name	ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-chromen-7-yl]oxyacetate
SMILES	c1cc(cc2c1c(c(c(=O)o2)CCN(CC)CC)C)OCC(=O)OCC
Canonical_SMILES	CCOC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CCN(CC)CC
InChI	1/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3
InChI_3D	1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3
AuxInfo	1/0/N:12,13,14,11,17,18,20,2,1,15,19,3,16,7,6,4,8,5,10,9,21,23,22,26,25,24/E:(1,2)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;s7;;;;s8;s10;s12;s13;s15;s14;s17s18s19;d9;d10;s5s9;s6s16;s10s20;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5966,.4979,0;2.5999,-1.5032,0;7.8049,-.5152,0;6.0648,-3.5105,0;-5.1931,-.0099,0;4.3408,-.5059,0;-1.732,1.0005,0;6.9375,-1.0129,0;6.0675,-2.5105,0;5.2055,-1.0082,0;-4.3286,.4927,0;6.0702,-1.5105,0;4.3446,1.5014,0;-2.5936,-.5021,0;2.6052,1.5109,0;-.8675,1.5031,0;-3.4641,.9953,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;7.556,-.0815,0;8.0537,-.9489,0;8.2386,-.2663,0;6.5648,-3.5119,0;5.5648,-3.5092,0;6.0635,-4.0105,0;-5.4444,.4224,0;-4.9418,-.4421,0;-5.6254,-.2612,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.9833,1.4328,0;-1.4807,.5682,0;7.1864,-1.4465,0;6.6887,-.5792,0;5.5675,-2.5092,0;6.5675,-2.5119,0;5.4566,-.5759,0;4.9543,-1.4406,0;-4.0773,.0605,0;-4.5799,.925,0;
Duplicates	DB13279_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13279_p0.sdf